N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C20H17N5O3 — CID 90486458

IUPACN-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O3/c1-12(13-6-9-15(10-7-13)25(27)28)21-24-20(26)19-17-11-8-14-4-2-3-5-16(14)18(17)22-23-19/h2-7,9-10H,8,11H2,1H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyXVUBHCNAGMHQKW-CIAFOILYSA-N
MW375.39 g/mol
LogP3.24
Rot. Bonds4

About N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 90486458) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID90486458
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O3/c1-12(13-6-9-15(10-7-13)25(27)28)21-24-20(26)19-17-11-8-14-4-2-3-5-16(14)18(17)22-23-19/h2-7,9-10H,8,11H2,1H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyXVUBHCNAGMHQKW-CIAFOILYSA-N
XLogP3.24
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6115229
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-(3-nitrophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 46343897
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 90486461
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5402667
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 1185033
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105906
N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 696865
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 90486458) is N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is C/C(=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is XVUBHCNAGMHQKW-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12(13-6-9-15(10-7-13)25(27)28)21-24-20(26)19-17-11-8-14-4-2-3-5-16(14)18(17)22-23-19/h2-7,9-10H,8,11H2,1H3,(H,22,23)(H,24,26)/b21-12+.
What are the key properties of N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 90486458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).