(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid

C10H7ClN2O5 — CID 2054838

IUPAC(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)/b4-3-
InChIKeyOZZUVTAMUUOPOJ-ARJAWSKDSA-N
MW270.63 g/mol
LogP1.83
Rot. Bonds4

About (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 2054838) has the molecular formula C10H7ClN2O5 and a molecular weight of 270.63 g/mol. Its IUPAC name is (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID2054838
Molecular FormulaC10H7ClN2O5
Molecular Weight270.63 g/mol
Exact Mass270.00
IUPAC Name(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)/b4-3-
InChIKeyOZZUVTAMUUOPOJ-ARJAWSKDSA-N
XLogP1.83
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.63
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(2-chloro-5-nitrophenyl)pentanamide
CID 2275761
2-chloro-N-(4-chloro-3-nitrophenyl)acetamide
CID 2060603
1-(4-chloro-3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 2305077
Acetamide, N-(2-chloro-5-nitrophenyl)-
CID 77651
4-(3-Nitroanilino)-4-oxobut-2-enoic acid
CID 668199
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 6086934
4-(4-Chloroanilino)-4-oxobut-2-enoic acid
CID 698290
(2Z)-4-[(3-nitrophenyl)amino]-4-oxobut-2-enoic acid
CID 1581445
AF-794/00086051
CID 5356193
2-chloro-N-(2-chloro-5-nitrophenyl)acetamide
CID 1987767
4'-Chloro-3'-nitropropionanilide
CID 904346
N-(4-chloro-3-nitrophenyl)hexanamide
CID 4094722

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid (CID 2054838) is (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is OZZUVTAMUUOPOJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H7ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)/b4-3-.
What are the key properties of (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 270.63 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chloro-3-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).