bis(4-amino-3-nitrophenyl)methanone;dihydrochloride

C13H12Cl2N4O5 — CID 143823291

IUPACbis(4-amino-3-nitrophenyl)methanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(C(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O5.2ClH/c14-9-3-1-7(5-11(9)16(19)20)13(18)8-2-4-10(15)12(6-8)17(21)22;;/h1-6H,14-15H2;2*1H
InChIKeyYCLFOTOGKFPBMN-UHFFFAOYSA-N
MW375.17 g/mol
LogP2.74
Rot. Bonds4

About bis(4-amino-3-nitrophenyl)methanone;dihydrochloride

bis(4-amino-3-nitrophenyl)methanone;dihydrochloride (PubChem CID 143823291) has the molecular formula C13H12Cl2N4O5 and a molecular weight of 375.17 g/mol. Its IUPAC name is bis(4-amino-3-nitrophenyl)methanone;dihydrochloride.

Molecular Properties

Compound Namebis(4-amino-3-nitrophenyl)methanone;dihydrochloride
PubChem CID143823291
Molecular FormulaC13H12Cl2N4O5
Molecular Weight375.17 g/mol
Exact Mass374.02
IUPAC Namebis(4-amino-3-nitrophenyl)methanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(C(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O5.2ClH/c14-9-3-1-7(5-11(9)16(19)20)13(18)8-2-4-10(15)12(6-8)17(21)22;;/h1-6H,14-15H2;2*1H
InChIKeyYCLFOTOGKFPBMN-UHFFFAOYSA-N
XLogP2.74
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-4-nitrophenyl)-phenylmethanone
CID 4017647
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-3-nitrophenyl)methanone;dihydrochloride?
The IUPAC name of bis(4-amino-3-nitrophenyl)methanone;dihydrochloride (CID 143823291) is bis(4-amino-3-nitrophenyl)methanone;dihydrochloride.
What is the SMILES notation for bis(4-amino-3-nitrophenyl)methanone;dihydrochloride?
The canonical SMILES for bis(4-amino-3-nitrophenyl)methanone;dihydrochloride is Cl.Cl.Nc1ccc(C(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of bis(4-amino-3-nitrophenyl)methanone;dihydrochloride?
The InChIKey is YCLFOTOGKFPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5.2ClH/c14-9-3-1-7(5-11(9)16(19)20)13(18)8-2-4-10(15)12(6-8)17(21)22;;/h1-6H,14-15H2;2*1H.
What are the key properties of bis(4-amino-3-nitrophenyl)methanone;dihydrochloride?
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride has a molecular weight of 375.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-3-nitrophenyl)methanone;dihydrochloride is sourced from PubChem (CID 143823291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).