8-[(2-nitrophenyl)carbamoylamino]octanoic acid

C15H21N3O5 — CID 15858542

IUPAC8-[(2-nitrophenyl)carbamoylamino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c19-14(20)10-4-2-1-3-7-11-16-15(21)17-12-8-5-6-9-13(12)18(22)23/h5-6,8-9H,1-4,7,10-11H2,(H,19,20)(H2,16,17,21)
InChIKeySSTZBNAASBUYSC-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.14
Rot. Bonds10

About 8-[(2-nitrophenyl)carbamoylamino]octanoic acid

8-[(2-nitrophenyl)carbamoylamino]octanoic acid (PubChem CID 15858542) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 8-[(2-nitrophenyl)carbamoylamino]octanoic acid.

Molecular Properties

Compound Name8-[(2-nitrophenyl)carbamoylamino]octanoic acid
PubChem CID15858542
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name8-[(2-nitrophenyl)carbamoylamino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c19-14(20)10-4-2-1-3-7-11-16-15(21)17-12-8-5-6-9-13(12)18(22)23/h5-6,8-9H,1-4,7,10-11H2,(H,19,20)(H2,16,17,21)
InChIKeySSTZBNAASBUYSC-UHFFFAOYSA-N
XLogP3.14
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
1-(2-nitrophenyl)-3-propylurea
CID 31682023
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066

Frequently Asked Questions

What is the IUPAC name of 8-[(2-nitrophenyl)carbamoylamino]octanoic acid?
The IUPAC name of 8-[(2-nitrophenyl)carbamoylamino]octanoic acid (CID 15858542) is 8-[(2-nitrophenyl)carbamoylamino]octanoic acid.
What is the SMILES notation for 8-[(2-nitrophenyl)carbamoylamino]octanoic acid?
The canonical SMILES for 8-[(2-nitrophenyl)carbamoylamino]octanoic acid is O=C(O)CCCCCCCNC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 8-[(2-nitrophenyl)carbamoylamino]octanoic acid?
The InChIKey is SSTZBNAASBUYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c19-14(20)10-4-2-1-3-7-11-16-15(21)17-12-8-5-6-9-13(12)18(22)23/h5-6,8-9H,1-4,7,10-11H2,(H,19,20)(H2,16,17,21).
What are the key properties of 8-[(2-nitrophenyl)carbamoylamino]octanoic acid?
8-[(2-nitrophenyl)carbamoylamino]octanoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-nitrophenyl)carbamoylamino]octanoic acid is sourced from PubChem (CID 15858542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).