1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea

C25H19N5O6 — CID 24873772

IUPAC1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C25H19N5O6/c31-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)30(35)36)27-25(32)28-26-15-16-5-3-8-19(13-16)29(33)34/h1-15,24,31H,(H2,27,28,32)/b26-15+
InChIKeyBLEGYOZXRBWXOO-CVKSISIWSA-N
MW485.46 g/mol
LogP4.78
Rot. Bonds7

About 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea

1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea (PubChem CID 24873772) has the molecular formula C25H19N5O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
PubChem CID24873772
Molecular FormulaC25H19N5O6
Molecular Weight485.46 g/mol
Exact Mass485.13
IUPAC Name1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C25H19N5O6/c31-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)30(35)36)27-25(32)28-26-15-16-5-3-8-19(13-16)29(33)34/h1-15,24,31H,(H2,27,28,32)/b26-15+
InChIKeyBLEGYOZXRBWXOO-CVKSISIWSA-N
XLogP4.78
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 135013334
N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
CID 2928533
1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
CID 164687729
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 4653264

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea (CID 24873772) is 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea?
The InChIKey is BLEGYOZXRBWXOO-CVKSISIWSA-N. The full InChI is InChI=1S/C25H19N5O6/c31-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)30(35)36)27-25(32)28-26-15-16-5-3-8-19(13-16)29(33)34/h1-15,24,31H,(H2,27,28,32)/b26-15+.
What are the key properties of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea?
1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea has a molecular weight of 485.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 24873772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).