(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid

C12H12N4O7 — CID 121015453

IUPAC(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid
SMILESO=C(O)CC/C(=N/NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N4O7/c17-10(18)6-5-9(11(19)20)14-15-12(21)13-7-1-3-8(4-2-7)16(22)23/h1-4H,5-6H2,(H,17,18)(H,19,20)(H2,13,15,21)/b14-9-
InChIKeyYNSORHGIYBRBNW-ZROIWOOFSA-N
MW324.25 g/mol
LogP1.02
Rot. Bonds7

About (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid

(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid (PubChem CID 121015453) has the molecular formula C12H12N4O7 and a molecular weight of 324.25 g/mol. Its IUPAC name is (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid.

Molecular Properties

Compound Name(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid
PubChem CID121015453
Molecular FormulaC12H12N4O7
Molecular Weight324.25 g/mol
Exact Mass324.07
IUPAC Name(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid
SMILESO=C(O)CC/C(=N/NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N4O7/c17-10(18)6-5-9(11(19)20)14-15-12(21)13-7-1-3-8(4-2-7)16(22)23/h1-4H,5-6H2,(H,17,18)(H,19,20)(H2,13,15,21)/b14-9-
InChIKeyYNSORHGIYBRBNW-ZROIWOOFSA-N
XLogP1.02
TPSA171.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
5-(4-nitroanilino)pentanoic acid
CID 28972234
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid?
The IUPAC name of (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid (CID 121015453) is (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid.
What is the SMILES notation for (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid?
The canonical SMILES for (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid is O=C(O)CC/C(=N/NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid?
The InChIKey is YNSORHGIYBRBNW-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H12N4O7/c17-10(18)6-5-9(11(19)20)14-15-12(21)13-7-1-3-8(4-2-7)16(22)23/h1-4H,5-6H2,(H,17,18)(H,19,20)(H2,13,15,21)/b14-9-.
What are the key properties of (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid?
(2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid has a molecular weight of 324.25 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-nitrophenyl)carbamoylhydrazinylidene]pentanedioic acid is sourced from PubChem (CID 121015453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).