3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide

C22H18N8O6 — CID 39844328

IUPAC3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
SMILESNc1cc(C(=O)N/N=C\c2cccc(/C=N/NC(=O)c3cc(N)cc([N+](=O)[O-])c3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N8O6/c23-17-5-15(7-19(9-17)29(33)34)21(31)27-25-11-13-2-1-3-14(4-13)12-26-28-22(32)16-6-18(24)10-20(8-16)30(35)36/h1-12H,23-24H2,(H,27,31)(H,28,32)/b25-11-,26-12+
InChIKeyLZLPMPYIRJRSAN-UIXGLJBASA-N
MW490.44 g/mol
LogP2.20
Rot. Bonds8

About 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide

3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide (PubChem CID 39844328) has the molecular formula C22H18N8O6 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
PubChem CID39844328
Molecular FormulaC22H18N8O6
Molecular Weight490.44 g/mol
Exact Mass490.13
IUPAC Name3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
SMILESNc1cc(C(=O)N/N=C\c2cccc(/C=N/NC(=O)c3cc(N)cc([N+](=O)[O-])c3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N8O6/c23-17-5-15(7-19(9-17)29(33)34)21(31)27-25-11-13-2-1-3-14(4-13)12-26-28-22(32)16-6-18(24)10-20(8-16)30(35)36/h1-12H,23-24H2,(H,27,31)(H,28,32)/b25-11-,26-12+
InChIKeyLZLPMPYIRJRSAN-UIXGLJBASA-N
XLogP2.20
TPSA221.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
CID 135822183
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358
N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide?
The IUPAC name of 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide (CID 39844328) is 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide?
The canonical SMILES for 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide is Nc1cc(C(=O)N/N=C\c2cccc(/C=N/NC(=O)c3cc(N)cc([N+](=O)[O-])c3)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide?
The InChIKey is LZLPMPYIRJRSAN-UIXGLJBASA-N. The full InChI is InChI=1S/C22H18N8O6/c23-17-5-15(7-19(9-17)29(33)34)21(31)27-25-11-13-2-1-3-14(4-13)12-26-28-22(32)16-6-18(24)10-20(8-16)30(35)36/h1-12H,23-24H2,(H,27,31)(H,28,32)/b25-11-,26-12+.
What are the key properties of 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide?
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide has a molecular weight of 490.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide is sourced from PubChem (CID 39844328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).