2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid

C10H10ClN3O5 — CID 79583127

IUPAC2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O5/c11-7-1-2-8(14(18)19)6(3-7)4-12-10(17)13-5-9(15)16/h1-3H,4-5H2,(H,15,16)(H2,12,13,17)
InChIKeyQTDHZZXHPHZNGY-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.13
Rot. Bonds5

About 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid

2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid (PubChem CID 79583127) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
PubChem CID79583127
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O5/c11-7-1-2-8(14(18)19)6(3-7)4-12-10(17)13-5-9(15)16/h1-3H,4-5H2,(H,15,16)(H2,12,13,17)
InChIKeyQTDHZZXHPHZNGY-UHFFFAOYSA-N
XLogP1.13
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.13
H-Bond Donors ≤ 53
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

2-[(4-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 62098203
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
2-[2-[2-(4-chloro-2-nitrophenyl)acetyl]hydrazinyl]acetic acid
CID 23163293
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid (CID 79583127) is 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid is O=C(O)CNC(=O)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid?
The InChIKey is QTDHZZXHPHZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c11-7-1-2-8(14(18)19)6(3-7)4-12-10(17)13-5-9(15)16/h1-3H,4-5H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid?
2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid has a molecular weight of 287.66 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid is sourced from PubChem (CID 79583127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).