2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline

C10H14N6O2 — CID 155482293

IUPAC2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline
SMILES[H]/N=C(C(\N)=C\N(C)N)/c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H14N6O2/c1-15(14)5-9(12)10(13)7-4-6(16(17)18)2-3-8(7)11/h2-5,13H,11-12,14H2,1H3/b9-5-,13-10-
InChIKeyVKMBHDHHEAPDAT-MMJGEOHYSA-N
MW250.26 g/mol
LogP0.15
Rot. Bonds4

About 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline

2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline (PubChem CID 155482293) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline
PubChem CID155482293
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline
SMILES[H]/N=C(C(\N)=C\N(C)N)/c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C10H14N6O2/c1-15(14)5-9(12)10(13)7-4-6(16(17)18)2-3-8(7)11/h2-5,13H,11-12,14H2,1H3/b9-5-,13-10-
InChIKeyVKMBHDHHEAPDAT-MMJGEOHYSA-N
XLogP0.15
TPSA148.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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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Related Compounds

2-amino-5-nitrobenzenecarboximidamide
CID 23570805
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
CID 155135045
N-[4-amino-3-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482241
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
CID 145125100
ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
2-amino-N-methyl-5-nitro-N-pyridin-4-ylbenzamide
CID 106937177
2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane
CID 143559037
2-amino-N-(2-fluorophenyl)-N-methyl-5-nitrobenzamide
CID 62161761
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline?
The IUPAC name of 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline (CID 155482293) is 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline.
What is the SMILES notation for 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline?
The canonical SMILES for 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline is [H]/N=C(C(\N)=C\N(C)N)/c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline?
The InChIKey is VKMBHDHHEAPDAT-MMJGEOHYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-15(14)5-9(12)10(13)7-4-6(16(17)18)2-3-8(7)11/h2-5,13H,11-12,14H2,1H3/b9-5-,13-10-.
What are the key properties of 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline?
2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline has a molecular weight of 250.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]-4-nitroaniline is sourced from PubChem (CID 155482293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).