(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

C14H13ClN4O4 — CID 2853494

IUPAC(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O4.ClH/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21;/h1-8H,(H4,15,16,17);1H
InChIKeyPKSBDZOBYIKNGY-UHFFFAOYSA-N
MW336.74 g/mol
LogP2.14
Rot. Bonds4

About (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (PubChem CID 2853494) has the molecular formula C14H13ClN4O4 and a molecular weight of 336.74 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
PubChem CID2853494
Molecular FormulaC14H13ClN4O4
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O4.ClH/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21;/h1-8H,(H4,15,16,17);1H
InChIKeyPKSBDZOBYIKNGY-UHFFFAOYSA-N
XLogP2.14
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
CID 30744
4-Nitrophenyl phenylacetate
CID 532302
2'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 55906
4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride
CID 3033741
4-Nitro-benzoic acid phenyl ester
CID 95884
[4-(Diaminomethylideneamino)phenyl] 4-(diaminomethylideneamino)benzoate
CID 427880
p-Tolyl 4-guanidinobenzoate
CID 44365677
4-(Methoxycarbonyl)phenyl 4-carbamimidamidobenzoate--hydrogen chloride (1/1)
CID 13245401
4-Nitrophenyl 4-nitrobenzoate
CID 347061
Benzoic acid, 4-nitrophenyl ester
CID 70396
Benzoic acid, 4-((aminoiminomethyl)amino)-, 2-(aminocarbonyl)phenyl ester, monohydrochloride
CID 13245403
Phenyl 4-guanidinobenzoate
CID 3015798

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The IUPAC name of (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (CID 2853494) is (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.
What is the SMILES notation for (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The canonical SMILES for (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The InChIKey is PKSBDZOBYIKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4.ClH/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21;/h1-8H,(H4,15,16,17);1H.
What are the key properties of (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride has a molecular weight of 336.74 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is sourced from PubChem (CID 2853494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).