1-(2-nitrophenyl)-3-pentanimidoylurea

C12H16N4O3 — CID 152745637

IUPAC1-(2-nitrophenyl)-3-pentanimidoylurea
SMILES[H]/N=C(\CCCC)NC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-3-8-11(13)15-12(17)14-9-6-4-5-7-10(9)16(18)19/h4-7H,2-3,8H2,1H3,(H3,13,14,15,17)
InChIKeyYDONXWXHDANYDV-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-nitrophenyl)-3-pentanimidoylurea

1-(2-nitrophenyl)-3-pentanimidoylurea (PubChem CID 152745637) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-pentanimidoylurea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-pentanimidoylurea
PubChem CID152745637
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-(2-nitrophenyl)-3-pentanimidoylurea
SMILES[H]/N=C(\CCCC)NC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-2-3-8-11(13)15-12(17)14-9-6-4-5-7-10(9)16(18)19/h4-7H,2-3,8H2,1H3,(H3,13,14,15,17)
InChIKeyYDONXWXHDANYDV-UHFFFAOYSA-N
XLogP2.88
TPSA108.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-pentanimidoyl-3-(2-phenylmethoxyphenyl)urea
CID 152745163
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
6-amino-2-methyl-N-(2-nitrophenyl)heptanamide
CID 65290463
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-nitrophenyl)propanamide
CID 8580257

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-pentanimidoylurea?
The IUPAC name of 1-(2-nitrophenyl)-3-pentanimidoylurea (CID 152745637) is 1-(2-nitrophenyl)-3-pentanimidoylurea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-pentanimidoylurea?
The canonical SMILES for 1-(2-nitrophenyl)-3-pentanimidoylurea is [H]/N=C(\CCCC)NC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-3-pentanimidoylurea?
The InChIKey is YDONXWXHDANYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-8-11(13)15-12(17)14-9-6-4-5-7-10(9)16(18)19/h4-7H,2-3,8H2,1H3,(H3,13,14,15,17).
What are the key properties of 1-(2-nitrophenyl)-3-pentanimidoylurea?
1-(2-nitrophenyl)-3-pentanimidoylurea has a molecular weight of 264.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-pentanimidoylurea is sourced from PubChem (CID 152745637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).