sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride

C9H10ClN2NaO4 — CID 173276187

IUPACsodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride
SMILESCc1cc(NCC(=O)O)c([N+](=O)[O-])cc1Cl.[H-].[Na+]
InChIInChI=1S/C9H9ClN2O4.Na.H/c1-5-2-7(11-4-9(13)14)8(12(15)16)3-6(5)10;;/h2-3,11H,4H2,1H3,(H,13,14);;/q;+1;-1
InChIKeyGTEOHCCEGLAUCV-UHFFFAOYSA-N
MW268.63 g/mol
LogP-0.83
Rot. Bonds4

About sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride

sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride (PubChem CID 173276187) has the molecular formula C9H10ClN2NaO4 and a molecular weight of 268.63 g/mol. Its IUPAC name is sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride
PubChem CID173276187
Molecular FormulaC9H10ClN2NaO4
Molecular Weight268.63 g/mol
Exact Mass268.02
IUPAC Namesodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride
SMILESCc1cc(NCC(=O)O)c([N+](=O)[O-])cc1Cl.[H-].[Na+]
InChIInChI=1S/C9H9ClN2O4.Na.H/c1-5-2-7(11-4-9(13)14)8(12(15)16)3-6(5)10;;/h2-3,11H,4H2,1H3,(H,13,14);;/q;+1;-1
InChIKeyGTEOHCCEGLAUCV-UHFFFAOYSA-N
XLogP-0.83
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.63
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
2-(5-chloro-2-iodo-4-methylanilino)acetic acid
CID 170069943
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069

Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride?
The IUPAC name of sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride (CID 173276187) is sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride.
What is the SMILES notation for sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride?
The canonical SMILES for sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride is Cc1cc(NCC(=O)O)c([N+](=O)[O-])cc1Cl.[H-].[Na+].
What is the InChIKey of sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride?
The InChIKey is GTEOHCCEGLAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4.Na.H/c1-5-2-7(11-4-9(13)14)8(12(15)16)3-6(5)10;;/h2-3,11H,4H2,1H3,(H,13,14);;/q;+1;-1.
What are the key properties of sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride?
sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride has a molecular weight of 268.63 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride is sourced from PubChem (CID 173276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).