2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C16H15ClN4O4 — CID 86261308

IUPAC2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1NCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15ClN4O4/c1-10-6-12(17)2-4-14(10)18-9-16(23)20-19-8-11-7-13(21(24)25)3-5-15(11)22/h2-8,18,22H,9H2,1H3,(H,20,23)/b19-8+
InChIKeyRFRAJKDWDROSIQ-UFWORHAWSA-N
MW362.77 g/mol
LogP2.82
Rot. Bonds6

About 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 86261308) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID86261308
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1NCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15ClN4O4/c1-10-6-12(17)2-4-14(10)18-9-16(23)20-19-8-11-7-13(21(24)25)3-5-15(11)22/h2-8,18,22H,9H2,1H3,(H,20,23)/b19-8+
InChIKeyRFRAJKDWDROSIQ-UFWORHAWSA-N
XLogP2.82
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 86261308) is 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is Cc1cc(Cl)ccc1NCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RFRAJKDWDROSIQ-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-10-6-12(17)2-4-14(10)18-9-16(23)20-19-8-11-7-13(21(24)25)3-5-15(11)22/h2-8,18,22H,9H2,1H3,(H,20,23)/b19-8+.
What are the key properties of 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 362.77 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 86261308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).