1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea

C15H10Cl2N6O5 — CID 126842911

IUPAC1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10Cl2N6O5/c16-13-3-1-11(22(25)26)5-9(13)7-18-20-15(24)21-19-8-10-6-12(23(27)28)2-4-14(10)17/h1-8H,(H2,20,21,24)/b18-7+,19-8+
InChIKeyHPJJIIKRDCOPOV-NDILIQOGSA-N
MW425.19 g/mol
LogP3.48
Rot. Bonds6

About 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea

1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea (PubChem CID 126842911) has the molecular formula C15H10Cl2N6O5 and a molecular weight of 425.19 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
PubChem CID126842911
Molecular FormulaC15H10Cl2N6O5
Molecular Weight425.19 g/mol
Exact Mass424.01
IUPAC Name1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10Cl2N6O5/c16-13-3-1-11(22(25)26)5-9(13)7-18-20-15(24)21-19-8-10-6-12(23(27)28)2-4-14(10)17/h1-8H,(H2,20,21,24)/b18-7+,19-8+
InChIKeyHPJJIIKRDCOPOV-NDILIQOGSA-N
XLogP3.48
TPSA152.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
2-(4-tert-butylphenyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126259033
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012184
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 3708913

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea (CID 126842911) is 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea?
The InChIKey is HPJJIIKRDCOPOV-NDILIQOGSA-N. The full InChI is InChI=1S/C15H10Cl2N6O5/c16-13-3-1-11(22(25)26)5-9(13)7-18-20-15(24)21-19-8-10-6-12(23(27)28)2-4-14(10)17/h1-8H,(H2,20,21,24)/b18-7+,19-8+.
What are the key properties of 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea?
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea has a molecular weight of 425.19 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 126842911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).