N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide

C17H15ClN4O5 — CID 6246412

IUPACN-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
SMILESC/C(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=N/NC(=O)c1cccc(O)c1
InChIInChI=1S/C17H15ClN4O5/c1-10(20-21-17(25)11-3-2-4-13(23)8-11)7-16(24)19-12-5-6-14(18)15(9-12)22(26)27/h2-6,8-9,23H,7H2,1H3,(H,19,24)(H,21,25)/b20-10-
InChIKeyWBRSBVCCWKRJET-JMIUGGIZSA-N
MW390.78 g/mol
LogP3.09
Rot. Bonds6

About N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide

N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide (PubChem CID 6246412) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
PubChem CID6246412
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC NameN-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
SMILESC/C(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=N/NC(=O)c1cccc(O)c1
InChIInChI=1S/C17H15ClN4O5/c1-10(20-21-17(25)11-3-2-4-13(23)8-11)7-16(24)19-12-5-6-14(18)15(9-12)22(26)27/h2-6,8-9,23H,7H2,1H3,(H,19,24)(H,21,25)/b20-10-
InChIKeyWBRSBVCCWKRJET-JMIUGGIZSA-N
XLogP3.09
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.09
H-Bond Donors ≤ 53
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

N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
CID 4000024
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
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3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
N-(4-chloro-3-nitrophenyl)-8-hydroxynaphthalene-2-carboxamide
CID 575351
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide?
The IUPAC name of N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide (CID 6246412) is N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide is C/C(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=N/NC(=O)c1cccc(O)c1.
What is the InChIKey of N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide?
The InChIKey is WBRSBVCCWKRJET-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-10(20-21-17(25)11-3-2-4-13(23)8-11)7-16(24)19-12-5-6-14(18)15(9-12)22(26)27/h2-6,8-9,23H,7H2,1H3,(H,19,24)(H,21,25)/b20-10-.
What are the key properties of N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide?
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide has a molecular weight of 390.78 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide is sourced from PubChem (CID 6246412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).