3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid

C10H12N4O4 — CID 132590683

IUPAC3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid
SMILESNC(N)=NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O4/c11-10(12)13-8(5-9(15)16)6-2-1-3-7(4-6)14(17)18/h1-4,8H,5H2,(H,15,16)(H4,11,12,13)
InChIKeyPPROZJQAWGGUSP-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.38
Rot. Bonds5

About 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid

3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid (PubChem CID 132590683) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid
PubChem CID132590683
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid
SMILESNC(N)=NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O4/c11-10(12)13-8(5-9(15)16)6-2-1-3-7(4-6)14(17)18/h1-4,8H,5H2,(H,15,16)(H4,11,12,13)
InChIKeyPPROZJQAWGGUSP-UHFFFAOYSA-N
XLogP0.38
TPSA144.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-(3-nitrophenyl)pentanamide
CID 142403572
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid (CID 132590683) is 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid is NC(N)=NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid?
The InChIKey is PPROZJQAWGGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-10(12)13-8(5-9(15)16)6-2-1-3-7(4-6)14(17)18/h1-4,8H,5H2,(H,15,16)(H4,11,12,13).
What are the key properties of 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid?
3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 132590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).