4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone

C21H18N4O5 — CID 175322843

IUPAC4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C8H9N3O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-9H;1-4H,(H,12,13)(H4,9,10,11)
InChIKeyCUYIFEVTOZFZCM-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.12
Rot. Bonds5

About 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone

4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone (PubChem CID 175322843) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
PubChem CID175322843
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C8H9N3O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-9H;1-4H,(H,12,13)(H4,9,10,11)
InChIKeyCUYIFEVTOZFZCM-UHFFFAOYSA-N
XLogP3.12
TPSA161.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
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'}

Analyze 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
4-(diaminomethylideneamino)benzoic acid;hydron;chloride
CID 46863877
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
4-(3-nitrobenzoyl)benzoic acid
CID 803392

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone (CID 175322843) is 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone is NC(N)=Nc1ccc(C(=O)O)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone?
The InChIKey is CUYIFEVTOZFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C8H9N3O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-9H;1-4H,(H,12,13)(H4,9,10,11).
What are the key properties of 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone?
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone has a molecular weight of 406.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 175322843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).