1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea

C14H11ClN4O4 — CID 135557671

IUPAC1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/b16-8-
InChIKeyRVMXVPMBCGLUDY-PXNMLYILSA-N
MW334.72 g/mol
LogP3.11
Rot. Bonds4

About 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea

1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea (PubChem CID 135557671) has the molecular formula C14H11ClN4O4 and a molecular weight of 334.72 g/mol. Its IUPAC name is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
PubChem CID135557671
Molecular FormulaC14H11ClN4O4
Molecular Weight334.72 g/mol
Exact Mass334.05
IUPAC Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)Nc1ccccc1
InChIInChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/b16-8-
InChIKeyRVMXVPMBCGLUDY-PXNMLYILSA-N
XLogP3.11
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea (CID 135557671) is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea is O=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
The InChIKey is RVMXVPMBCGLUDY-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/b16-8-.
What are the key properties of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea?
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea has a molecular weight of 334.72 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 135557671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).