1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid

C9H10ClN3O6 — CID 87862178

IUPAC1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
SMILESCNCC(=O)O.O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN2O4.C3H7NO2/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-4-2-3(5)6/h1-3H;4H,2H2,1H3,(H,5,6)
InChIKeyKBNFQUXBXOKOOB-UHFFFAOYSA-N
MW291.65 g/mol
LogP1.45
Rot. Bonds4

About 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid

1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid (PubChem CID 87862178) has the molecular formula C9H10ClN3O6 and a molecular weight of 291.65 g/mol. Its IUPAC name is 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid.

Molecular Properties

Compound Name1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
PubChem CID87862178
Molecular FormulaC9H10ClN3O6
Molecular Weight291.65 g/mol
Exact Mass291.03
IUPAC Name1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
SMILESCNCC(=O)O.O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN2O4.C3H7NO2/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-4-2-3(5)6/h1-3H;4H,2H2,1H3,(H,5,6)
InChIKeyKBNFQUXBXOKOOB-UHFFFAOYSA-N
XLogP1.45
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
2-chloro-6-nitrobenzoic acid
CID 170923318
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid
CID 87057767
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid?
The IUPAC name of 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid (CID 87862178) is 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid.
What is the SMILES notation for 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid?
The canonical SMILES for 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid is CNCC(=O)O.O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid?
The InChIKey is KBNFQUXBXOKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4.C3H7NO2/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-4-2-3(5)6/h1-3H;4H,2H2,1H3,(H,5,6).
What are the key properties of 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid?
1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid has a molecular weight of 291.65 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid is sourced from PubChem (CID 87862178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).